MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs01062089

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

O(CC)c1ccccc1CNC(=O)c1cc2nc(CC)c(nc2cc1)CC

InChI:

InChI=1/C22H25N3O2/c1-4-17-18(5-2)25-20-13-15(11-12-19(20)24-17)22(26)23-14-16-9-7-8-10-21(16)27-6-3/h7-13H,4-6,14H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2322 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -4.00602	SlogP: 4.34964	Reactive groups: 0

Topological Properties
Globularity: 0.0702416	Sterimol/B1: 2.94854	Sterimol/B2: 3.47217	Sterimol/B3: 5.11906
Sterimol/B4: 7.04813	Sterimol/L: 18.3225

Surface and Volume Properties
Accessible surface: 683.578	Positive charged surface: 442.184	Negative charged surface: 241.394	Volume: 367
Hydrophobic surface: 542.502	Hydrophilic surface: 141.076

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.